Compound Detail

CHEMBL1489369

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Br.CN1CCc2cc(Br)c(O)cc2C(c2ccccc2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1489369
Phase	Preclinical
Structure Type	MOL
InChI Key	SDQJYYGODYRPBR-UHFFFAOYSA-N
Parent Compound	CHEMBL324017
Active Moiety	CHEMBL324017

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

332.2

MW (Da)

3.77

ALogP

HBA

HBD

23.5

PSA (Å²)

0.86

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C17H19Br2NO
MW	413.15
Aromatic Rings	2
Heavy Atoms	20
NP-Likeness	0.38

Activity Summary

Ki 15 meas. best 8.71

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
D(1B) dopamine receptor CHEMBL1850	Ki	8.71	8.71	1.9	1
D(1A) dopamine receptor CHEMBL2056	Ki	8.54	8.54	2.9	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	7.92	7.92	11.9	1
Sodium-dependent serotonin transporter CHEMBL228	Ki	7.76	7.76	17.2	1
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	7.51	7.51	30.6	1
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	7.02	7.02	96.3	1
5-hydroxytryptamine receptor 6 CHEMBL3371	Ki	6.9	6.9	125.3	1
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	6.56	6.56	273.5	1
Histamine H1 receptor CHEMBL231	Ki	6.12	6.12	760.9	1
Alpha-2C adrenergic receptor CHEMBL1916	Ki	6.1	6.1	800.9	1
Alpha-1A adrenergic receptor CHEMBL229	Ki	5.83	5.83	1467.6	1
Alpha-2B adrenergic receptor CHEMBL1942	Ki	5.66	5.66	2177.7	1
Sodium-dependent dopamine transporter CHEMBL238	Ki	5.62	5.62	2385.6	1
5-hydroxytryptamine receptor 1B CHEMBL1898	Ki	5.55	5.55	2825.5	1
Alpha-2A adrenergic receptor CHEMBL1867	Ki	5.54	5.54	2852.7	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
D(1B) dopamine receptor	Ki	=	1.95	nM	8.71	PDSP Secondary Binding target: DRD5 - Compounds are tested at 10 uM concentratio...	-
D(1A) dopamine receptor	Ki	=	2.92	nM	8.54	PDSP Secondary Binding target: DRD1 - Compounds are tested at 10 uM concentratio...	-
5-hydroxytryptamine receptor 2A	Ki	=	11.89	nM	7.92	PDSP Secondary Binding target: HTR2A - Compounds are tested at 10 uM concentrati...	-
Sodium-dependent serotonin transporter	Ki	=	17.18	nM	7.76	PDSP Secondary Binding target: SLC6A4 - Compounds are tested at 10 uM concentrat...	-
5-hydroxytryptamine receptor 2C	Ki	=	30.55	nM	7.51	PDSP Secondary Binding target: HTR2C - Compounds are tested at 10 uM concentrati...	-
Sodium-dependent noradrenaline transporter	Ki	=	96.28	nM	7.02	PDSP Secondary Binding target: SLC6A2 - Compounds are tested at 10 uM concentrat...	-
5-hydroxytryptamine receptor 6	Ki	=	125.33	nM	6.9	PDSP Secondary Binding target: HTR6 - Compounds are tested at 10 uM concentratio...	-
5-hydroxytryptamine receptor 7	Ki	=	273.53	nM	6.56	PDSP Secondary Binding target: HTR7 - Compounds are tested at 10 uM concentratio...	-
Histamine H1 receptor	Ki	=	760.94	nM	6.12	PDSP Secondary Binding target: HRH1 - Compounds are tested at 10 uM concentratio...	-
Alpha-2C adrenergic receptor	Ki	=	800.94	nM	6.1	PDSP Secondary Binding target: ADRA2C - Compounds are tested at 10 uM concentrat...	-
Alpha-1A adrenergic receptor	Ki	=	1467.57	nM	5.83	PDSP Secondary Binding target: ADRA1A - Compounds are tested at 10 uM concentrat...	-
Alpha-2B adrenergic receptor	Ki	=	2177.71	nM	5.66	PDSP Secondary Binding target: ADRA2B - Compounds are tested at 10 uM concentrat...	-
Sodium-dependent dopamine transporter	Ki	=	2385.61	nM	5.62	PDSP Secondary Binding target: SLC6A3 - Compounds are tested at 10 uM concentrat...	-
5-hydroxytryptamine receptor 1B	Ki	=	2825.53	nM	5.55	PDSP Secondary Binding target: HTR1B - Compounds are tested at 10 uM concentrati...	-
Alpha-2A adrenergic receptor	Ki	=	2852.66	nM	5.54	PDSP Secondary Binding target: ADRA2A - Compounds are tested at 10 uM concentrat...	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4689842	HEK-293T	346
-	10.6019/CHEMBL4689842	U2OS	345
-	10.6019/CHEMBL4689842	Fibroblast	345
-	10.6019/CHEMBL5209801	Apelin receptor	5
-	10.6019/CHEMBL5209801	Alpha-2A adrenergic receptor	5
-	10.6019/CHEMBL5209801	Adhesion G-protein coupled receptor F1	5
-	10.6019/CHEMBL5209801	C5a anaphylatoxin chemotactic receptor 1	5
-	10.6019/CHEMBL5209801	Beta-2 adrenergic receptor	5
-	10.6019/CHEMBL5209801	Sphingosine 1-phosphate receptor 1	5
-	10.6019/CHEMBL5209801	CX3C chemokine receptor 1	5
-	10.6019/CHEMBL5209801	Type-1 angiotensin II receptor	5
-	10.6019/CHEMBL5209801	N-formyl peptide receptor 2	5
-	10.6019/CHEMBL5209801	Glucagon-like peptide 1 receptor	5
-	10.6019/CHEMBL5209801	Glucose-dependent insulinotropic receptor	5
-	10.6019/CHEMBL5209801	Free fatty acid receptor 4	5
-	10.6019/CHEMBL5209801	G-protein coupled receptor 35	2
-	10.6019/CHEMBL5060014	Bromodomain-containing protein 4	1
-	10.6019/CHEMBL5060014	Aurora kinase A	1
-	10.6019/CHEMBL4513141	Acinetobacter baumannii	1
-	10.6019/CHEMBL4513141	Pseudomonas aeruginosa	1

Data from ChEMBL 36 via Core Engine